Information card for entry 1567024

Structure parameters

• Formula: C31 H16 Br2 N9
• Calculated formula: C31 H16 Br2 N9
• SMILES: Brc1c[n+](cc(Br)c1)CC.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
• Title of publication: Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals
• Authors of publication: Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 4
• a: 8.0361 ± 0.0003 Å
• b: 13.0398 ± 0.0003 Å
• c: 14.2071 ± 0.0004 Å
• α: 92.624 ± 0.002°
• β: 98.576 ± 0.002°
• γ: 104.767 ± 0.003°
• Cell volume: 1418 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No